Materials Data on FeHg2C6S2(NO2)2 by Materials Project

doi:10.17188/1674757

Title: Materials Data on FeHg2C6S2(NO2)2 by Materials Project

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Abstract

Fe(Hg(NCS))2(CO)4 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight ferrum molecules; thirty-two formaldehyde molecules; and four Hg(NCS) ribbons oriented in the (0, 0, 1) direction. In each Hg(NCS) ribbon, Hg2+ is bonded in an L-shaped geometry to one N3- and one S2- atom. The Hg–N bond length is 2.90 Å. The Hg–S bond length is 2.61 Å. C+1.83+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C+1.83+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C+1.83+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1198947

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; FeHg2C6S2(NO2)2; C-Fe-Hg-N-O-S

OSTI Identifier:: 1674757

DOI:: https://doi.org/10.17188/1674757

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                    The Materials Project. Materials Data on FeHg2C6S2(NO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674757.

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                    The Materials Project. Materials Data on FeHg2C6S2(NO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674757

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                    The Materials Project. 2020.  
"Materials Data on FeHg2C6S2(NO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674757.  https://www.osti.gov/servlets/purl/1674757. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1674757,

  title        = {Materials Data on FeHg2C6S2(NO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe(Hg(NCS))2(CO)4 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight ferrum molecules; thirty-two formaldehyde molecules; and four Hg(NCS) ribbons oriented in the (0, 0, 1) direction. In each Hg(NCS) ribbon, Hg2+ is bonded in an L-shaped geometry to one N3- and one S2- atom. The Hg–N bond length is 2.90 Å. The Hg–S bond length is 2.61 Å. C+1.83+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C+1.83+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C+1.83+ atom.},

  doi          = {10.17188/1674757},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1674757

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